[1-({methyl[(4-methyl-1H-imidazol-5-yl)methyl]amino}methyl)cyclopentyl]methanol

• ChemBase编号: 595793
• 分子式: C13H23N3O
• 平均质量: 237.34122
• 单一同位素质量: 237.18411237
• SMILES: c1(c(nc[nH]1)C)CN(CC1(CO)CCCC1)C
• Canonical SMILES: OCC1(CCCC1)CN(Cc1[nH]cnc1C)C
• InChI: InChI=1S/C13H23N3O/c1-11-12(15-10-14-11)7-16(2)8-13(9-17)5-3-4-6-13/h10,17H,3-9H2,1-2H3,(H,14,15)
• InChIKey: JRJSGWNAJWDHGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({methyl[(4-methyl-1H-imidazol-5-yl)methyl]amino}methyl)cyclopentyl]methanol
• IUPAC传统名: [1-({methyl[(5-methyl-3H-imidazol-4-yl)methyl]amino}methyl)cyclopentyl]methanol
• 别名: [1-({methyl[(4-methyl-1H-imidazol-5-yl)methyl]amino}methyl)cyclopentyl]methanol

理论计算性质

JChem

• Acid pKa: 14.01591
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0747528
• LogD (pH = 7.4): -0.24673644
• Log P: 0.6144881
• 摩尔折射率: 69.3413 cm^3
• 极化性: 26.894617 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.37
• LOG S: -1.09
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5